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[ CAS No. 17518-98-8 ] {[proInfo.proName]}

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Chemical Structure| 17518-98-8
Chemical Structure| 17518-98-8
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Product Details of [ 17518-98-8 ]

CAS No. :17518-98-8 MDL No. :MFCD10000555
Formula : C8H4BrClN2O Boiling Point : -
Linear Structure Formula :- InChI Key :RFCXXKWROOFQSI-UHFFFAOYSA-N
M.W : 259.49 Pubchem ID :135711216
Synonyms :

Calculated chemistry of [ 17518-98-8 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 55.07
TPSA : 45.75 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.61
Log Po/w (XLOGP3) : 2.09
Log Po/w (WLOGP) : 2.34
Log Po/w (MLOGP) : 2.43
Log Po/w (SILICOS-IT) : 3.37
Consensus Log Po/w : 2.37

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.33
Solubility : 0.12 mg/ml ; 0.000463 mol/l
Class : Soluble
Log S (Ali) : -2.68
Solubility : 0.541 mg/ml ; 0.00209 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.71
Solubility : 0.00509 mg/ml ; 0.0000196 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.71

Safety of [ 17518-98-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 17518-98-8 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 17518-98-8 ]
  • Downstream synthetic route of [ 17518-98-8 ]

[ 17518-98-8 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 150812-32-1 ]
  • [ 77287-34-4 ]
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YieldReaction ConditionsOperation in experiment
92% at 150 - 170℃; for 5 h; To a mixture of 3-chlorotoluene (200 g, 1.58 mol), FeCl3 (9.4 g, 0.06 mol) and CH2Cl2 (1000 mL)stirred at 0~10 °C, Br2 (500 g, 3.12 mol) was added slowly, during which the produced gas wasabsorbed by 15percent NaOH aqueous solution (2000 mL). After 1 h of continued vigorous stirring, water(100 mL) was added and the mixture was adjusted to pH 8.0~10.0 with 10percent aqueous NaOH (200 mL).The organic layer was separated and concentrated to dryness under vacuum to give a solid (95.7percent, m.p.95~96 °C), 426 g of which was added to a mixture of water (2000 mL), pyridine (200 mL) and KOH(112 g, 2.0 mol) and heated. When the interior temperature reached 80 °C, KMnO4 (800 g, 5.0 mol) wasadded in portions, and the mixture was refluxed until complete consumption of the KMnO4. Then thesolution was filtered, the precipitate was washed with 10percent KOH a.q. (1000 mL). The filtrates werecombined, and then vacuum evaporated to remove the pyridine and form a turbid solution, whichneeded to be filtered again. The fresh filtrate was acidified with concentrated HCl (360 mL) to pH 3~4.Then the precipitate was filtered, dried and crushed (80percent, m.p. 170~171 °C). A portion (340 g) wasdissolved in 25percent NH3-H2O (1700 mL). To the solution, Cu2O was added in batches at 30~40 °C. Afterabout 5 h of stirring, the solution without NH3 gas was diluted and acidified. Then the solid was filtered, washed, dried (yield 96percent, m.p. 248~249 °C) and 250 g was dissolved in 1500 mL of formamide,maintained at 150~170 °C for 5 h. The solution was allowed to cool to R.T., and the precipitate wasfiltered and washed to give a white solid (92percent, m.p. 306~307 °C). Thus, 2 was succesfully obtained inan overall yield of 67percent. IR (KBr), (cm1): 3188.6, 1643.4 (NH), 1680.3 (C=O); ESI-MS (m/z): 256.9[M - H]-, 258.9 [M + 2 - H]; 1H-NMR (300 MHz, DMSO-d6), δ (ppm): 12.50 (br, 1H), 8.15 (s, 1H),8.14 (s, 1H), 8.05 (s, 1H).
Reference: [1] Molecules, 2017, vol. 22, # 7,
  • 2
  • [ 150812-32-1 ]
  • [ 122-51-0 ]
  • [ 17518-98-8 ]
Reference: [1] Chinese Chemical Letters, 2011, vol. 22, # 9, p. 1033 - 1035
  • 3
  • [ 201230-82-2 ]
  • [ 17518-98-8 ]
Reference: [1] Patent: CN105152974, 2017, B, . Location in patent: Paragraph 0044; 0050; 0051
  • 4
  • [ 108-41-8 ]
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Reference: [1] Molecules, 2017, vol. 22, # 7,
  • 5
  • [ 25118-59-6 ]
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Reference: [1] Chemistry - A European Journal, 2015, vol. 21, # 41, p. 14342 - 14346
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  • [ 21900-32-3 ]
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Reference: [1] Chemistry - A European Journal, 2015, vol. 21, # 41, p. 14342 - 14346
  • 7
  • [ 17518-98-8 ]
  • [ 1260847-61-7 ]
Reference: [1] Patent: WO2015/54572, 2015, A1, . Location in patent: Page/Page column 240
[2] Patent: WO2016/44772, 2016, A1, . Location in patent: Page/Page column 291; 292
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  • [ 1260847-61-7 ]
Reference: [1] Chinese Chemical Letters, 2011, vol. 22, # 9, p. 1033 - 1035
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